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[ CAS No. 16874-34-3 ] {[proInfo.proName]}

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Chemical Structure| 16874-34-3
Chemical Structure| 16874-34-3
Structure of 16874-34-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16874-34-3 ]

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Product Details of [ 16874-34-3 ]

CAS No. :16874-34-3 MDL No. :MFCD08063871
Formula : C7H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GQQLWKZRORYGHY-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :10103286
Synonyms :

Calculated chemistry of [ 16874-34-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.02
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.1
Solubility : 11.5 mg/ml ; 0.0801 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 8.67 mg/ml ; 0.0601 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.96
Solubility : 15.9 mg/ml ; 0.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 16874-34-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16874-34-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 16874-34-3 ]

[ 16874-34-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 88-14-2 ]
  • [ 64-17-5 ]
  • [ 16874-34-3 ]
  • 2
  • [ 88-14-2 ]
  • [ 75-07-0 ]
  • [ 16874-34-3 ]
  • 3
  • [ 693-03-8 ]
  • [ 16874-34-3 ]
  • 5-tetrahydro[2]furyl-nonan-5-ol [ No CAS ]
  • 4
  • [ 16874-34-3 ]
  • [ 925-90-6 ]
  • 3-tetrahydro[2]furyl-pentan-3-ol [ No CAS ]
  • 7
  • [ 16874-34-3 ]
  • [ 1007476-32-5 ]
  • ethyl 3-oxo-3-(tetrahydrofuran-2-yl)propanoate [ No CAS ]
  • 8
  • [ 16874-34-3 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 25330-02-3 ]
  • 9
  • [ 16874-34-3 ]
  • [ 100-66-3 ]
  • [ 103329-62-0 ]
  • 11
  • [ 16874-34-3 ]
  • [ 67-64-1 ]
  • 1-tetrahydro[2]furyl-butane-1,3-dione [ No CAS ]
  • 13
  • [ 16874-34-3 ]
  • [ 59293-11-7 ]
YieldReaction ConditionsOperation in experiment
With hydrazine; In butan-1-ol; for 3h;Heating / reflux; a) (rac.)-(Tetrahydro-furan-2-yl)-acetic acid hydrazide A solution of (rac.)-(tetrahydro-furan-2-yl)-acetic acid ethyl ester (3.84 g, 24 mmol) in n-butanol (24 mL) was treated with hydrazine hydrate (1.4 mL, 29 mmol) and the resulting mixture was then heated under reflux for 3 h. The solvent was evaporated and residual volatile components were azeotropically removed by coevaporation with toluene. Chromatographic purification (SiO2, dichloromethane:methanol:aq.ammonia (25%)=100:0:0 to 90:10:1) afforded the title compound as a viscous, colorless oil (1.1 g, 32%). 1H-NMR (300 MHz, DMSO): delta=1.45 (mc, 1H), 1.70-1.95 (m, 3H), 2.13 (dd, J=6 Hz, J=14 Hz, 1H), 2.24 (dd, J=7 Hz, J=14 Hz, 1H), 3.56 (dd, J=8 Hz, J=14 Hz, 1H), 3.72 (dd, J=7 Hz, J=14 Hz, 1H), 4.05 (mc, 1H), 4.16 (s, 2H), 8.94 (s, 1H).
  • 14
  • [ 16874-34-3 ]
  • [ 91470-28-9 ]
  • 15
  • [ 614-99-3 ]
  • [ 16874-34-3 ]
YieldReaction ConditionsOperation in experiment
96.9% With 5%-palladium/activated carbon; hydrogen; In ethanol; at 30 - 150℃; under 15001.5 Torr;Large scale; 10359] 3010 g (21.5 mol) of thran-2-carboxylic acid ethyl ester, 500 ml of ethanol (1% MEK) and 20 g of catalyst, palladium on A-carbon dry, 5% Pd, type K-0227T) are initially introduced together and heated under a hydrogen pressure of 20 bat The reaction starts at 30-40C. and is relatively strongly exothermic. After 1-1.5 hat 60-70 C., the hydrogen absorption is as good as finished. The mixture is slowly heated to 140-150 C. and then stirred for a further 2-3 hat this temperature. GC control: starting material no longer present.10360] Filter off from the catalyst and concentrate the filtrate on a rotary evaporator (water bath: 60-70 C., 200-20 mbar). The crude yield is 3055 g.10361] The evaporated crude product is distilled with the addition of 0.1% by weight of Na2CO3 over a short column (b.p.: 9 1-93 C./40 mbar).10362] Yield: 2999 g (96.9% of theory)10363] ?H NMR (400 MHz, chioroform-d) oe 4.44 (dd, J=8.4, 5.2 Hz, 1H), 4.20 (qd, J=7.1, 1.7 Hz, 2H), 4.05-3.98 (m, 1H), 3.95-3.88 (m, 1H), 2.30-2.19 (m, 1H), 2.06-1.85 (m, 3H), 1.29 (t, J=7.1 Hz, 3H)10364] ?3C NMR (101 MHz, CDC13) oe 173.38, 76.80,69.33, 60.87, 30.20, 25.27, 14.24
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